Compound Detail
CHEMBL3407749
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Basic Information
| ChEMBL ID | CHEMBL3407749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTTGIVJDHDPLCL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
390.3
MW (Da)
2.61
ALogP
9
HBA
3
HBD
127.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.16 | 5.16 | 6950.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.99 | 4.99 | 10230.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.47 | 4.47 | 33900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 6950.0 | nM | 5.16 | Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... | 29207340 |
| Leishmania amazonensis | IC50 | = | 10230.0 | nM | 4.99 | Leishmanicidal activity against promastigote stage of Leishmania amazonensis MHO... | 25659770 |
| Tubulin | IC50 | = | 17800.0 | nM | 4.75 | Inhibition of tubulin (unknown origin) polymerization preincubated for 45 mins f... | 25659770 |
| B16 | IC50 | = | 33900.0 | nM | 4.47 | Cytotoxicity against mouse B16 cells assessed as cell viability after 48 hrs by ... | 25659770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Tubulin | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | L6 | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Trypanosoma brucei gambiense | 2 |
| 29207340 | 10.1016/j.ejmech.2017.11.071 | Xanthine dehydrogenase/oxidase | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | B16 | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | NON-PROTEIN TARGET | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Leishmania amazonensis | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine